[gmx-users] heat capacity etc.

Moeed lecielll at googlemail.com
Thu Mar 10 02:36:31 CET 2011

>>  From g_energy -h:
> Some fluctuation-dependent properties can be calculated provided the
> correct
> energy terms are selected. The following properties will be computed:
> Property                        Energy terms needed
> ---------------------------------------------------
> Heat capacity Cp (NPT sims):    Enthalpy, Temp
> Heat capacity Cv (NVT sims):    Etot, Temp
> Thermal expansion coeff. (NPT): Enthalpy, Vol, Temp
> Isothermal compressibility:     Vol, Temp
> Adiabatic bulk modulus:         Vol, Temp
> ---------------------------------------------------
> Hello,

Thanks for the useful information.

1- Can you please tell me if Etot is the very Upot in the equations stated
in "g_energy -h" and also 'potential' in the list of g_energy terms? I mean
is 'potential"=internal energy?

 2-  To get the enthalpy in NPT run: one needs to substract pv (listed in
g_energy) from 'potential' (in g_energy terms)?

3- Since gromacs gives units in mol of systems, divinding by no. of
molecules (g_energy  -nmol ) should give values per mole of molecules. Now I
am wondering for multicomponent system how -nmol should be set? Say there
are 2 A, 50 B and 1000 C molecules? Is gromcas able to calculate mixture

I appreciate your help.

>  Regards,
>> Thomas
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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